Molecule

ID:44449

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₅
Molecular Mass
244.24444
Exact Mass
244.10592162
Charge
0
InChI
InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
InChIKey
QTAOMKOIBXZKND-PPHPATTJSA-N
Canonic Smiles
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C.O
Isomeric Smiles
c1(c(ccc(c1)CC(C(=O)O)(NN)C)O)O.O
Calculated Properties
JChem
Acid pKa
3.5892224
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.3181038
LogD (pH = 7.4)
-2.5354536
Log P
-1.1881938
Molar Refractivity
68.7683
Polarizability
22.328514
Polar Surface Area
115.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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